Viridicatumone B
| Internal ID | ffed51c3-3fe6-4d3b-a180-997fab8476ae |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Hydroquinones |
| IUPAC Name | [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-oxopropyl] 2-(2,5-dihydroxyphenyl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-15-4-6-19-16(12-15)8-10-23(2,29)24(19,3)21(27)9-11-30-22(28)14-17-13-18(25)5-7-20(17)26/h5,7-8,10,13,15-16,19,25-26,29H,4,6,9,11-12,14H2,1-3H3/t15-,16-,19-,23+,24-/m0/s1 |
| InChI Key | JAPUOJHCQMSTEY-LFZXBGEESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5918 | 59.18% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9240 | 92.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | - | 0.2238 | 22.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8114 | 81.14% |
| BSEP inhibitior | + | 0.9368 | 93.68% |
| P-glycoprotein inhibitior | - | 0.4862 | 48.62% |
| P-glycoprotein substrate | - | 0.5508 | 55.08% |
| CYP3A4 substrate | + | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.7315 | 73.15% |
| CYP2C9 inhibition | - | 0.7993 | 79.93% |
| CYP2C19 inhibition | - | 0.7731 | 77.31% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | + | 0.7682 | 76.82% |
| CYP2C8 inhibition | + | 0.7395 | 73.95% |
| CYP inhibitory promiscuity | - | 0.8197 | 81.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6412 | 64.12% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.7156 | 71.56% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4410 | 44.10% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5690 | 56.90% |
| skin sensitisation | - | 0.9125 | 91.25% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8678 | 86.78% |
| Acute Oral Toxicity (c) | III | 0.5368 | 53.68% |
| Estrogen receptor binding | + | 0.8694 | 86.94% |
| Androgen receptor binding | + | 0.7133 | 71.33% |
| Thyroid receptor binding | + | 0.6690 | 66.90% |
| Glucocorticoid receptor binding | + | 0.8341 | 83.41% |
| Aromatase binding | + | 0.7377 | 73.77% |
| PPAR gamma | + | 0.5845 | 58.45% |
| Honey bee toxicity | - | 0.7817 | 78.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.58% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.08% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.94% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.68% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.89% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.81% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.95% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.34% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.31% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.67% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.28% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.02% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146682791 |
| LOTUS | LTS0000548 |
| wikiData | Q105123927 |